GENERAL INFO

Title: flusulfamide_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/401633
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H7Cl2F3N2O4S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C18 1.720653
Cl2 C20 1.722735
S3 N11 1.679798
S3 O8 1.448607
S3 O7 1.448276
S3 C13 1.766726
F4 C22 1.335423
F5 C22 1.335711
F6 C22 1.333937
O9 N12 1.208317
O10 N12 1.208046
N11 H27 1.018003
N11 C16 1.408846
N12 C23 1.454800
C13 C17 1.384898
C13 C14 1.386514
C14 H26 1.080802
C14 C15 1.383737
C15 C22 1.501676
C15 C18 1.394722
C16 C21 1.390362
C16 C20 1.399578
C17 H28 1.081229
C17 C19 1.382935
C18 C19 1.385956
C19 H29 1.080788
C20 C24 1.380792
C21 C25 1.381241
C21 H30 1.080123
C23 C24 1.383961
C23 C25 1.384340
C24 H31 1.080615
C25 H32 1.079809

Solvation input

CPCM Dielectric -0.03619974Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2528.21009712 Eh
Nuclear Repulsion 2968.13749669 Eh
Electronic Energy -5496.34759381 Eh
One Electron Energy -9386.21009455 Eh
Two Electron Energy 3889.86250074 Eh
Potential Energy -5049.83408545 Eh
Kinetic Energy 2521.62398834 Eh
Virial Ratio 2.00261185
Dispersion correction -0.022747598 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.29817 -2.20385 -0.90568
y -16.95171 15.66616 -1.28555
z 7.08781 -8.70128 -1.61346
μ [Debye] 5.72676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2528.21009712 Eh
Final Single Point Energy -2528.23284472
CPCM Dielectric -0.03619974 Eh
Nuclear Repulsion 2968.13749669 Eh
Dispersion correction -0.022747598 Eh

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